Molecule card · MolClass #41178
4250280
4250280: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4250280Mitochondrial Fusion · compound_name
- MolClass ID
- 41178
- InChIKey
- MTZZTRDCNCCHMR-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(c1ccc(F)c(c1)Br)C=3C(=O)CCCC=3(N2)
- Standard InChI
- InChI=1S/C15H13BrFNO2/c16-10-6-8(4-5-11(10)17)9-7-14(20)18-12-2-1-3-13(19)15(9)12/h4-6,9H,1-3,7H2,(H,18,20)
- Stored Murcko scaffold
- c1ccc(cc1)C2C=3[CH]CCCC3N[CH]C2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.172 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.921
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 4250280